(3-chloro-4-methylsulfinylphenyl)-[(2S,3S)-4-(4-chloro-2-pyridinyl)-2,3-dimethylpiperazin-1-yl]methanone

C19H21Cl2N3O2S — CID 156760418

IUPAC(3-chloro-4-methylsulfinylphenyl)-[(2S,3S)-4-(4-chloro-2-pyridinyl)-2,3-dimethylpiperazin-1-yl]methanone
SMILESC[C@H]1[C@H](C)N(c2cc(Cl)ccn2)CCN1C(=O)c1ccc(S(C)=O)c(Cl)c1
InChIInChI=1S/C19H21Cl2N3O2S/c1-12-13(2)24(9-8-23(12)18-11-15(20)6-7-22-18)19(25)14-4-5-17(27(3)26)16(21)10-14/h4-7,10-13H,8-9H2,1-3H3/t12-,13-,27?/m0/s1
InChIKeyKDMYBKLJLMZZRD-JBHUNMRQSA-N
MW426.37 g/mol
LogP3.87
Rot. Bonds3

About (3-chloro-4-methylsulfinylphenyl)-[(2S,3S)-4-(4-chloro-2-pyridinyl)-2,3-dimethylpiperazin-1-yl]methanone

(3-chloro-4-methylsulfinylphenyl)-[(2S,3S)-4-(4-chloro-2-pyridinyl)-2,3-dimethylpiperazin-1-yl]methanone (PubChem CID 156760418) has the molecular formula C19H21Cl2N3O2S and a molecular weight of 426.37 g/mol. Its IUPAC name is (3-chloro-4-methylsulfinylphenyl)-[(2S,3S)-4-(4-chloro-2-pyridinyl)-2,3-dimethylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name(3-chloro-4-methylsulfinylphenyl)-[(2S,3S)-4-(4-chloro-2-pyridinyl)-2,3-dimethylpiperazin-1-yl]methanone
PubChem CID156760418
Molecular FormulaC19H21Cl2N3O2S
Molecular Weight426.37 g/mol
Exact Mass425.07
IUPAC Name(3-chloro-4-methylsulfinylphenyl)-[(2S,3S)-4-(4-chloro-2-pyridinyl)-2,3-dimethylpiperazin-1-yl]methanone
SMILESC[C@H]1[C@H](C)N(c2cc(Cl)ccn2)CCN1C(=O)c1ccc(S(C)=O)c(Cl)c1
InChIInChI=1S/C19H21Cl2N3O2S/c1-12-13(2)24(9-8-23(12)18-11-15(20)6-7-22-18)19(25)14-4-5-17(27(3)26)16(21)10-14/h4-7,10-13H,8-9H2,1-3H3/t12-,13-,27?/m0/s1
InChIKeyKDMYBKLJLMZZRD-JBHUNMRQSA-N
XLogP3.87
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.37
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3-chloro-4-methylsulfinylphenyl)-[(2S,3S)-4-(4-chloro-2-pyridinyl)-2,3-dimethylpiperazin-1-yl]methanone with MolForge

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Related Compounds

1-[2-chloro-4-[(2S,3S)-4-(4-chloro-2-pyridinyl)-2,3-dimethylpiperazine-1-carbonyl]phenyl]sulfinyl-3,3-difluorobutan-2-one
CID 156760367
2-[2-chloro-4-[(2S,3S)-4-(3-chlorophenyl)-2,3-dimethylpiperazine-1-carbonyl]phenyl]sulfinyl-1-(1,3-oxazol-2-yl)ethanone
CID 156760307
ethyl 2-[2-chloro-4-[4-(6-chloro-2-pyridinyl)-2,3-dimethylpiperazine-1-carbonyl]phenyl]sulfinylacetate
CID 166720722
2-[2-chloro-4-[(2S,3S)-4-(3-chlorophenyl)-2,3-dimethylpiperazine-1-carbonyl]phenyl]sulfinyl-1-phenylethanone
CID 156760416
2-[2-chloro-4-[4-(3-chlorophenyl)-2,3-dimethylpiperazine-1-carbonyl]phenyl]sulfinyl-1-pyridazin-3-ylethanone
CID 166720754
2-[2-chloro-4-[(2S,3S)-4-(3-chlorophenyl)-2,3-dimethylpiperazine-1-carbonyl]phenyl]sulfinyl-1-(3-fluorophenyl)ethanone
CID 156760371
2-[2-chloro-4-[(2S)-4-(3-chlorophenyl)-2,3-dimethylpiperazine-1-carbonyl]phenyl]sulfinyl-1-(3-fluorophenyl)ethanone
CID 156846454
1-[2-chloro-4-[(2S,3S)-4-(3-chlorophenyl)-2,3-dimethylpiperazine-1-carbonyl]phenyl]sulfinyl-3,3-difluoropentan-2-one
CID 156760414
butan-2-yl 2-[2-chloro-4-[(2S,3S)-4-(3-chlorophenyl)-2,3-dimethylpiperazine-1-carbonyl]phenyl]sulfinylacetate
CID 156760374
cyclohexyl 2-[2-chloro-4-[(2S,3S)-4-(3-chlorophenyl)-2,3-dimethylpiperazine-1-carbonyl]phenyl]sulfinylacetate
CID 156760344
1-methoxypropan-2-yl 2-[2-chloro-4-[(2S)-4-(3-chlorophenyl)-2,3-dimethylpiperazine-1-carbonyl]phenyl]sulfinylacetate
CID 156846538
1-(3,4-dichlorobenzoyl)-2-methylpyrrolidine-3-carboxylic acid
CID 79364499

Frequently Asked Questions

What is the IUPAC name of (3-chloro-4-methylsulfinylphenyl)-[(2S,3S)-4-(4-chloro-2-pyridinyl)-2,3-dimethylpiperazin-1-yl]methanone?
The IUPAC name of (3-chloro-4-methylsulfinylphenyl)-[(2S,3S)-4-(4-chloro-2-pyridinyl)-2,3-dimethylpiperazin-1-yl]methanone (CID 156760418) is (3-chloro-4-methylsulfinylphenyl)-[(2S,3S)-4-(4-chloro-2-pyridinyl)-2,3-dimethylpiperazin-1-yl]methanone.
What is the SMILES notation for (3-chloro-4-methylsulfinylphenyl)-[(2S,3S)-4-(4-chloro-2-pyridinyl)-2,3-dimethylpiperazin-1-yl]methanone?
The canonical SMILES for (3-chloro-4-methylsulfinylphenyl)-[(2S,3S)-4-(4-chloro-2-pyridinyl)-2,3-dimethylpiperazin-1-yl]methanone is C[C@H]1[C@H](C)N(c2cc(Cl)ccn2)CCN1C(=O)c1ccc(S(C)=O)c(Cl)c1.
What is the InChIKey of (3-chloro-4-methylsulfinylphenyl)-[(2S,3S)-4-(4-chloro-2-pyridinyl)-2,3-dimethylpiperazin-1-yl]methanone?
The InChIKey is KDMYBKLJLMZZRD-JBHUNMRQSA-N. The full InChI is InChI=1S/C19H21Cl2N3O2S/c1-12-13(2)24(9-8-23(12)18-11-15(20)6-7-22-18)19(25)14-4-5-17(27(3)26)16(21)10-14/h4-7,10-13H,8-9H2,1-3H3/t12-,13-,27?/m0/s1.
What are the key properties of (3-chloro-4-methylsulfinylphenyl)-[(2S,3S)-4-(4-chloro-2-pyridinyl)-2,3-dimethylpiperazin-1-yl]methanone?
(3-chloro-4-methylsulfinylphenyl)-[(2S,3S)-4-(4-chloro-2-pyridinyl)-2,3-dimethylpiperazin-1-yl]methanone has a molecular weight of 426.37 g/mol, XLogP of 3.87, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-4-methylsulfinylphenyl)-[(2S,3S)-4-(4-chloro-2-pyridinyl)-2,3-dimethylpiperazin-1-yl]methanone is sourced from PubChem (CID 156760418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).